USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 285 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 CYS SG : rot -165:sc= 0.16 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.438 K(o=-8,f=-9.7) USER MOD Set 1.3: A 36 CYS SG : rot 156:sc= -3.45! USER MOD Set 1.4: A 38 ASN :FLIP amide:sc= -4.5! C(o=-11!,f=-8!) USER MOD Set 1.5: A 69 CYS SG : rot -167:sc= -1.71! USER MOD Set 1.6: A 72 CYS SG : rot 88:sc= 1.1 USER MOD Set 2.1: A 16 ASN :FLIP amide:sc= 0.252 F(o=-1.1,f=0.5) USER MOD Set 2.2: A 23 THR OG1 : rot -70:sc= 0.245 USER MOD Set 3.1: A 17 CYS SG : rot 155:sc= -1.13 USER MOD Set 3.2: A 20 CYS SG : rot -49:sc= -0.347 USER MOD Set 3.3: A 41 CYS SG : rot -135:sc= 1.59 USER MOD Set 3.4: A 44 CYS SG : rot 85:sc= 0.399 USER MOD Single : A 18 THR OG1 : rot 74:sc= 1.23 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 99:sc= 0.136 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -25:sc= 0.888 USER MOD Single : A 45 CYS SG : rot 180:sc= -0.591 USER MOD Single : A 46 SER OG : rot 62:sc= 0.73 USER MOD Single : A 48 LYS NZ :NH3+ -155:sc= -0.0358 (180deg=-0.547) USER MOD Single : A 51 LYS NZ :NH3+ -110:sc= 0 (180deg=-1.75) USER MOD Single : A 65 THR OG1 : rot 29:sc= 0.228 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -2.08 K(o=-2.1,f=-3.1!) USER MOD Single : A 74 GLN : amide:sc= -0.415 X(o=-0.42,f=-0.13) USER MOD Single : A 75 THR OG1 : rot 86:sc= 0.334 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.718 1.329 -1.293 1.00 0.00 N ATOM 195 CA ASN A 16 -10.968 0.235 -1.899 1.00 0.00 C ATOM 196 C ASN A 16 -9.494 0.599 -2.043 1.00 0.00 C ATOM 197 O ASN A 16 -9.112 1.760 -1.891 1.00 0.00 O ATOM 198 CB ASN A 16 -11.554 -0.117 -3.267 1.00 0.00 C ATOM 199 CG ASN A 16 -13.046 0.143 -3.342 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.790 -0.402 -2.386 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.524 0.827 -4.247 1.00 0.00 N flip ATOM 0 HA ASN A 16 -11.047 -0.632 -1.244 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.048 0.465 -4.037 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.360 -1.168 -3.483 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.915 1.226 -4.961 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.530 0.994 -4.283 1.00 0.00 H new ATOM 208 N CYS A 17 -8.669 -0.400 -2.338 1.00 0.00 N ATOM 209 CA CYS A 17 -7.236 -0.186 -2.503 1.00 0.00 C ATOM 210 C CYS A 17 -6.964 1.102 -3.276 1.00 0.00 C ATOM 211 O CYS A 17 -7.839 1.619 -3.971 1.00 0.00 O ATOM 212 CB CYS A 17 -6.603 -1.374 -3.230 1.00 0.00 C ATOM 213 SG CYS A 17 -4.781 -1.375 -3.204 1.00 0.00 S ATOM 0 H CYS A 17 -8.968 -1.366 -2.468 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.790 -0.095 -1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.963 -2.298 -2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.941 -1.375 -4.266 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.346 -2.593 -3.332 1.00 0.00 H new ATOM 218 N THR A 18 -5.744 1.614 -3.151 1.00 0.00 N ATOM 219 CA THR A 18 -5.356 2.840 -3.836 1.00 0.00 C ATOM 220 C THR A 18 -4.480 2.540 -5.047 1.00 0.00 C ATOM 221 O THR A 18 -3.861 3.438 -5.616 1.00 0.00 O ATOM 222 CB THR A 18 -4.599 3.795 -2.893 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.201 3.780 -1.594 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.602 5.213 -3.443 1.00 0.00 C ATOM 0 H THR A 18 -5.007 1.198 -2.581 1.00 0.00 H new ATOM 0 HA THR A 18 -6.276 3.322 -4.167 1.00 0.00 H new ATOM 0 HB THR A 18 -3.567 3.454 -2.818 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.976 2.942 -1.139 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.062 5.869 -2.760 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.117 5.226 -4.419 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.630 5.562 -3.544 1.00 0.00 H new ATOM 232 N GLY A 19 -4.432 1.270 -5.437 1.00 0.00 N ATOM 233 CA GLY A 19 -3.629 0.874 -6.579 1.00 0.00 C ATOM 234 C GLY A 19 -4.390 -0.015 -7.543 1.00 0.00 C ATOM 235 O GLY A 19 -4.236 0.099 -8.759 1.00 0.00 O ATOM 0 H GLY A 19 -4.935 0.508 -4.982 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.286 1.765 -7.105 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.740 0.349 -6.230 1.00 0.00 H new ATOM 239 N CYS A 20 -5.213 -0.906 -6.999 1.00 0.00 N ATOM 240 CA CYS A 20 -6.000 -1.820 -7.818 1.00 0.00 C ATOM 241 C CYS A 20 -7.488 -1.684 -7.508 1.00 0.00 C ATOM 242 O CYS A 20 -8.295 -2.523 -7.909 1.00 0.00 O ATOM 243 CB CYS A 20 -5.549 -3.263 -7.584 1.00 0.00 C ATOM 244 SG CYS A 20 -5.917 -3.897 -5.916 1.00 0.00 S ATOM 0 H CYS A 20 -5.352 -1.014 -5.994 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.840 -1.561 -8.865 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.031 -3.907 -8.320 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.475 -3.329 -7.757 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.506 -3.043 -5.027 1.00 0.00 H new ATOM 249 N SER A 21 -7.843 -0.622 -6.793 1.00 0.00 N ATOM 250 CA SER A 21 -9.234 -0.378 -6.426 1.00 0.00 C ATOM 251 C SER A 21 -9.949 -1.687 -6.107 1.00 0.00 C ATOM 252 O SER A 21 -11.030 -1.959 -6.630 1.00 0.00 O ATOM 253 CB SER A 21 -9.961 0.352 -7.558 1.00 0.00 C ATOM 254 OG SER A 21 -9.534 1.700 -7.652 1.00 0.00 O ATOM 0 H SER A 21 -7.188 0.083 -6.456 1.00 0.00 H new ATOM 0 HA SER A 21 -9.245 0.248 -5.534 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.775 -0.159 -8.503 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.037 0.319 -7.384 1.00 0.00 H new ATOM 0 HG SER A 21 -10.012 2.144 -8.383 1.00 0.00 H new ATOM 260 N ALA A 22 -9.338 -2.493 -5.245 1.00 0.00 N ATOM 261 CA ALA A 22 -9.917 -3.772 -4.854 1.00 0.00 C ATOM 262 C ALA A 22 -10.672 -3.653 -3.534 1.00 0.00 C ATOM 263 O ALA A 22 -10.068 -3.476 -2.476 1.00 0.00 O ATOM 264 CB ALA A 22 -8.831 -4.833 -4.750 1.00 0.00 C ATOM 0 H ALA A 22 -8.442 -2.283 -4.804 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.629 -4.071 -5.623 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.278 -5.783 -4.457 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.339 -4.946 -5.716 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.098 -4.531 -4.002 1.00 0.00 H new ATOM 270 N THR A 23 -11.996 -3.750 -3.604 1.00 0.00 N ATOM 271 CA THR A 23 -12.833 -3.652 -2.415 1.00 0.00 C ATOM 272 C THR A 23 -12.496 -4.749 -1.413 1.00 0.00 C ATOM 273 O THR A 23 -12.288 -5.904 -1.787 1.00 0.00 O ATOM 274 CB THR A 23 -14.329 -3.739 -2.772 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.623 -2.863 -3.866 1.00 0.00 O ATOM 276 CG2 THR A 23 -15.193 -3.374 -1.575 1.00 0.00 C ATOM 0 H THR A 23 -12.512 -3.896 -4.472 1.00 0.00 H new ATOM 0 HA THR A 23 -12.631 -2.680 -1.966 1.00 0.00 H new ATOM 0 HB THR A 23 -14.553 -4.766 -3.060 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.559 -1.932 -3.566 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.245 -3.443 -1.851 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.988 -4.062 -0.755 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.966 -2.355 -1.260 1.00 0.00 H new ATOM 394 N ARG A 30 -8.040 -4.614 4.020 1.00 0.00 N ATOM 395 CA ARG A 30 -7.514 -3.268 3.828 1.00 0.00 C ATOM 396 C ARG A 30 -6.257 -3.051 4.666 1.00 0.00 C ATOM 397 O ARG A 30 -6.336 -2.693 5.841 1.00 0.00 O ATOM 398 CB ARG A 30 -8.571 -2.226 4.198 1.00 0.00 C ATOM 399 CG ARG A 30 -8.384 -0.892 3.495 1.00 0.00 C ATOM 400 CD ARG A 30 -9.715 -0.200 3.248 1.00 0.00 C ATOM 401 NE ARG A 30 -10.079 0.693 4.345 1.00 0.00 N ATOM 402 CZ ARG A 30 -10.767 0.303 5.413 1.00 0.00 C ATOM 403 NH1 ARG A 30 -11.163 -0.957 5.527 1.00 0.00 N ATOM 404 NH2 ARG A 30 -11.059 1.175 6.370 1.00 0.00 N ATOM 0 HA ARG A 30 -7.254 -3.154 2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.558 -2.620 3.955 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.549 -2.065 5.276 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.745 -0.248 4.099 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.873 -1.049 2.545 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.661 0.369 2.320 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.495 -0.950 3.117 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.789 1.669 4.288 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.940 -1.630 4.794 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.691 -1.253 6.348 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.755 2.145 6.286 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.587 0.875 7.189 1.00 0.00 H new ATOM 418 N ARG A 31 -5.098 -3.271 4.052 1.00 0.00 N ATOM 419 CA ARG A 31 -3.825 -3.102 4.741 1.00 0.00 C ATOM 420 C ARG A 31 -3.438 -1.628 4.816 1.00 0.00 C ATOM 421 O ARG A 31 -4.143 -0.764 4.294 1.00 0.00 O ATOM 422 CB ARG A 31 -2.726 -3.893 4.029 1.00 0.00 C ATOM 423 CG ARG A 31 -2.568 -5.315 4.542 1.00 0.00 C ATOM 424 CD ARG A 31 -1.984 -6.230 3.478 1.00 0.00 C ATOM 425 NE ARG A 31 -1.914 -7.618 3.927 1.00 0.00 N ATOM 426 CZ ARG A 31 -0.922 -8.102 4.665 1.00 0.00 C ATOM 427 NH1 ARG A 31 0.078 -7.315 5.036 1.00 0.00 N ATOM 428 NH2 ARG A 31 -0.930 -9.377 5.035 1.00 0.00 N ATOM 0 H ARG A 31 -5.015 -3.566 3.079 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.937 -3.482 5.756 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.945 -3.923 2.962 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.778 -3.367 4.145 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.921 -5.317 5.419 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.538 -5.698 4.860 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.593 -6.171 2.576 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.985 -5.885 3.212 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.668 -8.250 3.659 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.087 -6.335 4.755 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.839 -7.690 5.603 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.698 -9.985 4.752 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.168 -9.748 5.602 1.00 0.00 H new ATOM 442 N SER A 32 -2.315 -1.348 5.468 1.00 0.00 N ATOM 443 CA SER A 32 -1.837 0.022 5.615 1.00 0.00 C ATOM 444 C SER A 32 -0.363 0.127 5.235 1.00 0.00 C ATOM 445 O SER A 32 0.470 -0.643 5.715 1.00 0.00 O ATOM 446 CB SER A 32 -2.041 0.505 7.052 1.00 0.00 C ATOM 447 OG SER A 32 -3.414 0.722 7.328 1.00 0.00 O ATOM 0 H SER A 32 -1.718 -2.052 5.903 1.00 0.00 H new ATOM 0 HA SER A 32 -2.414 0.656 4.941 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.639 -0.232 7.747 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.485 1.429 7.211 1.00 0.00 H new ATOM 0 HG SER A 32 -3.517 1.028 8.253 1.00 0.00 H new ATOM 453 N CYS A 33 -0.048 1.086 4.371 1.00 0.00 N ATOM 454 CA CYS A 33 1.325 1.293 3.925 1.00 0.00 C ATOM 455 C CYS A 33 2.205 1.770 5.077 1.00 0.00 C ATOM 456 O CYS A 33 1.705 2.198 6.117 1.00 0.00 O ATOM 457 CB CYS A 33 1.364 2.311 2.784 1.00 0.00 C ATOM 458 SG CYS A 33 3.000 2.491 2.003 1.00 0.00 S ATOM 0 H CYS A 33 -0.725 1.732 3.966 1.00 0.00 H new ATOM 0 HA CYS A 33 1.712 0.339 3.566 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.641 2.016 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.047 3.281 3.166 1.00 0.00 H new ATOM 0 HG CYS A 33 3.020 3.573 1.283 1.00 0.00 H new ATOM 463 N SER A 34 3.517 1.692 4.883 1.00 0.00 N ATOM 464 CA SER A 34 4.467 2.112 5.906 1.00 0.00 C ATOM 465 C SER A 34 5.104 3.449 5.540 1.00 0.00 C ATOM 466 O SER A 34 5.508 4.216 6.413 1.00 0.00 O ATOM 467 CB SER A 34 5.553 1.050 6.090 1.00 0.00 C ATOM 468 OG SER A 34 5.082 -0.030 6.877 1.00 0.00 O ATOM 0 H SER A 34 3.947 1.342 4.027 1.00 0.00 H new ATOM 0 HA SER A 34 3.924 2.233 6.843 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.874 0.681 5.116 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.426 1.497 6.565 1.00 0.00 H new ATOM 0 HG SER A 34 4.806 -0.765 6.291 1.00 0.00 H new ATOM 474 N ASN A 35 5.190 3.721 4.242 1.00 0.00 N ATOM 475 CA ASN A 35 5.779 4.965 3.759 1.00 0.00 C ATOM 476 C ASN A 35 4.727 6.067 3.673 1.00 0.00 C ATOM 477 O ASN A 35 4.683 6.965 4.515 1.00 0.00 O ATOM 478 CB ASN A 35 6.421 4.750 2.387 1.00 0.00 C ATOM 479 CG ASN A 35 6.921 6.044 1.774 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.504 6.884 2.459 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.693 6.210 0.476 1.00 0.00 N ATOM 0 H ASN A 35 4.859 3.097 3.506 1.00 0.00 H new ATOM 0 HA ASN A 35 6.547 5.274 4.468 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.252 4.052 2.483 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.695 4.290 1.717 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.005 7.061 0.008 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.206 5.487 -0.053 1.00 0.00 H new ATOM 488 N CYS A 36 3.880 5.991 2.651 1.00 0.00 N ATOM 489 CA CYS A 36 2.828 6.981 2.455 1.00 0.00 C ATOM 490 C CYS A 36 1.780 6.887 3.560 1.00 0.00 C ATOM 491 O CYS A 36 1.251 7.900 4.016 1.00 0.00 O ATOM 492 CB CYS A 36 2.165 6.787 1.090 1.00 0.00 C ATOM 493 SG CYS A 36 1.067 5.336 0.996 1.00 0.00 S ATOM 0 H CYS A 36 3.902 5.254 1.946 1.00 0.00 H new ATOM 0 HA CYS A 36 3.283 7.971 2.493 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.590 7.681 0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.942 6.691 0.331 1.00 0.00 H new ATOM 0 HG CYS A 36 0.195 5.513 0.049 1.00 0.00 H new ATOM 498 N GLY A 37 1.484 5.662 3.985 1.00 0.00 N ATOM 499 CA GLY A 37 0.501 5.458 5.033 1.00 0.00 C ATOM 500 C GLY A 37 -0.920 5.470 4.505 1.00 0.00 C ATOM 501 O GLY A 37 -1.824 6.001 5.148 1.00 0.00 O ATOM 0 H GLY A 37 1.907 4.808 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.694 4.506 5.527 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.612 6.237 5.787 1.00 0.00 H new ATOM 505 N ASN A 38 -1.117 4.884 3.328 1.00 0.00 N ATOM 506 CA ASN A 38 -2.438 4.831 2.712 1.00 0.00 C ATOM 507 C ASN A 38 -3.009 3.417 2.770 1.00 0.00 C ATOM 508 O ASN A 38 -2.352 2.491 3.245 1.00 0.00 O ATOM 509 CB ASN A 38 -2.365 5.305 1.260 1.00 0.00 C ATOM 510 CG ASN A 38 -1.602 6.607 1.114 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.081 6.857 -0.082 1.00 0.00 O flip ATOM 512 ND2 ASN A 38 -1.483 7.380 2.065 1.00 0.00 N flip ATOM 0 H ASN A 38 -0.379 4.439 2.782 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.099 5.493 3.270 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.886 4.536 0.654 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.375 5.434 0.872 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.900 7.148 2.966 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.968 8.253 1.951 1.00 0.00 H new ATOM 519 N SER A 39 -4.235 3.259 2.281 1.00 0.00 N ATOM 520 CA SER A 39 -4.895 1.960 2.279 1.00 0.00 C ATOM 521 C SER A 39 -4.505 1.153 1.044 1.00 0.00 C ATOM 522 O SER A 39 -4.448 1.684 -0.065 1.00 0.00 O ATOM 523 CB SER A 39 -6.414 2.136 2.328 1.00 0.00 C ATOM 524 OG SER A 39 -6.786 3.093 3.305 1.00 0.00 O ATOM 0 H SER A 39 -4.791 4.015 1.881 1.00 0.00 H new ATOM 0 HA SER A 39 -4.570 1.414 3.165 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.778 2.450 1.350 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.887 1.180 2.553 1.00 0.00 H new ATOM 0 HG SER A 39 -7.761 3.188 3.315 1.00 0.00 H new ATOM 530 N PHE A 40 -4.237 -0.133 1.246 1.00 0.00 N ATOM 531 CA PHE A 40 -3.850 -1.014 0.150 1.00 0.00 C ATOM 532 C PHE A 40 -4.231 -2.460 0.454 1.00 0.00 C ATOM 533 O PHE A 40 -4.564 -2.800 1.590 1.00 0.00 O ATOM 534 CB PHE A 40 -2.345 -0.914 -0.107 1.00 0.00 C ATOM 535 CG PHE A 40 -1.910 0.436 -0.602 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.141 0.815 -1.914 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.268 1.325 0.245 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.742 2.056 -2.373 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.867 2.568 -0.207 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.103 2.933 -1.518 1.00 0.00 C ATOM 0 H PHE A 40 -4.281 -0.588 2.158 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.386 -0.696 -0.745 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.811 -1.143 0.815 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.058 -1.670 -0.838 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.639 0.132 -2.587 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.079 1.043 1.270 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.929 2.340 -3.398 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.370 3.253 0.464 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.788 3.903 -1.874 1.00 0.00 H new ATOM 550 N CYS A 41 -4.180 -3.306 -0.569 1.00 0.00 N ATOM 551 CA CYS A 41 -4.520 -4.715 -0.413 1.00 0.00 C ATOM 552 C CYS A 41 -3.284 -5.537 -0.058 1.00 0.00 C ATOM 553 O CYS A 41 -2.189 -4.996 0.095 1.00 0.00 O ATOM 554 CB CYS A 41 -5.152 -5.254 -1.698 1.00 0.00 C ATOM 555 SG CYS A 41 -4.056 -5.184 -3.152 1.00 0.00 S ATOM 0 H CYS A 41 -3.906 -3.040 -1.515 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.239 -4.801 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.456 -6.288 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.057 -4.686 -1.911 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.716 -4.719 -4.171 1.00 0.00 H new ATOM 560 N SER A 42 -3.469 -6.847 0.072 1.00 0.00 N ATOM 561 CA SER A 42 -2.370 -7.743 0.413 1.00 0.00 C ATOM 562 C SER A 42 -1.530 -8.066 -0.819 1.00 0.00 C ATOM 563 O SER A 42 -0.578 -8.843 -0.749 1.00 0.00 O ATOM 564 CB SER A 42 -2.911 -9.036 1.028 1.00 0.00 C ATOM 565 OG SER A 42 -1.860 -9.945 1.309 1.00 0.00 O ATOM 0 H SER A 42 -4.369 -7.311 -0.054 1.00 0.00 H new ATOM 0 HA SER A 42 -1.736 -7.239 1.142 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.453 -8.807 1.945 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.623 -9.498 0.344 1.00 0.00 H new ATOM 0 HG SER A 42 -1.099 -9.757 0.721 1.00 0.00 H new ATOM 571 N ARG A 43 -1.890 -7.462 -1.947 1.00 0.00 N ATOM 572 CA ARG A 43 -1.171 -7.685 -3.196 1.00 0.00 C ATOM 573 C ARG A 43 -0.341 -6.461 -3.571 1.00 0.00 C ATOM 574 O ARG A 43 0.686 -6.575 -4.242 1.00 0.00 O ATOM 575 CB ARG A 43 -2.152 -8.015 -4.322 1.00 0.00 C ATOM 576 CG ARG A 43 -2.430 -9.501 -4.472 1.00 0.00 C ATOM 577 CD ARG A 43 -3.255 -10.034 -3.311 1.00 0.00 C ATOM 578 NE ARG A 43 -3.475 -11.474 -3.411 1.00 0.00 N ATOM 579 CZ ARG A 43 -3.885 -12.227 -2.397 1.00 0.00 C ATOM 580 NH1 ARG A 43 -4.117 -11.679 -1.212 1.00 0.00 N ATOM 581 NH2 ARG A 43 -4.063 -13.531 -2.566 1.00 0.00 N ATOM 0 H ARG A 43 -2.675 -6.815 -2.022 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.497 -8.529 -3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.092 -7.495 -4.137 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.755 -7.632 -5.262 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.959 -9.681 -5.408 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.487 -10.045 -4.529 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.748 -9.809 -2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.217 -9.521 -3.284 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.304 -11.926 -4.309 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.981 -10.677 -1.078 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -4.432 -12.259 -0.435 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.885 -13.956 -3.476 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.378 -14.108 -1.786 1.00 0.00 H new ATOM 595 N CYS A 44 -0.793 -5.290 -3.135 1.00 0.00 N ATOM 596 CA CYS A 44 -0.094 -4.044 -3.426 1.00 0.00 C ATOM 597 C CYS A 44 0.837 -3.662 -2.279 1.00 0.00 C ATOM 598 O CYS A 44 1.908 -3.094 -2.498 1.00 0.00 O ATOM 599 CB CYS A 44 -1.099 -2.918 -3.677 1.00 0.00 C ATOM 600 SG CYS A 44 -2.056 -3.104 -5.216 1.00 0.00 S ATOM 0 H CYS A 44 -1.641 -5.178 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 44 0.506 -4.194 -4.324 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.790 -2.868 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.565 -1.968 -3.707 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.080 -3.875 -5.000 1.00 0.00 H new ATOM 605 N CYS A 45 0.423 -3.979 -1.057 1.00 0.00 N ATOM 606 CA CYS A 45 1.219 -3.670 0.125 1.00 0.00 C ATOM 607 C CYS A 45 2.072 -4.866 0.535 1.00 0.00 C ATOM 608 O CYS A 45 2.280 -5.115 1.722 1.00 0.00 O ATOM 609 CB CYS A 45 0.311 -3.255 1.283 1.00 0.00 C ATOM 610 SG CYS A 45 1.197 -2.604 2.719 1.00 0.00 S ATOM 0 H CYS A 45 -0.460 -4.450 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 45 1.883 -2.841 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.390 -2.499 0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.280 -4.116 1.594 1.00 0.00 H new ATOM 0 HG CYS A 45 0.344 -2.279 3.645 1.00 0.00 H new ATOM 616 N SER A 46 2.561 -5.605 -0.456 1.00 0.00 N ATOM 617 CA SER A 46 3.386 -6.779 -0.199 1.00 0.00 C ATOM 618 C SER A 46 4.826 -6.539 -0.643 1.00 0.00 C ATOM 619 O SER A 46 5.503 -7.452 -1.116 1.00 0.00 O ATOM 620 CB SER A 46 2.814 -7.999 -0.924 1.00 0.00 C ATOM 621 OG SER A 46 3.248 -8.041 -2.272 1.00 0.00 O ATOM 0 H SER A 46 2.400 -5.411 -1.444 1.00 0.00 H new ATOM 0 HA SER A 46 3.382 -6.968 0.875 1.00 0.00 H new ATOM 0 HB2 SER A 46 3.124 -8.909 -0.411 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.725 -7.969 -0.890 1.00 0.00 H new ATOM 0 HG SER A 46 4.225 -8.114 -2.299 1.00 0.00 H new ATOM 627 N PHE A 47 5.288 -5.303 -0.486 1.00 0.00 N ATOM 628 CA PHE A 47 6.647 -4.940 -0.871 1.00 0.00 C ATOM 629 C PHE A 47 7.488 -4.602 0.356 1.00 0.00 C ATOM 630 O PHE A 47 7.198 -3.649 1.079 1.00 0.00 O ATOM 631 CB PHE A 47 6.627 -3.751 -1.833 1.00 0.00 C ATOM 632 CG PHE A 47 6.072 -4.085 -3.189 1.00 0.00 C ATOM 633 CD1 PHE A 47 6.874 -4.672 -4.154 1.00 0.00 C ATOM 634 CD2 PHE A 47 4.750 -3.812 -3.496 1.00 0.00 C ATOM 635 CE1 PHE A 47 6.366 -4.980 -5.402 1.00 0.00 C ATOM 636 CE2 PHE A 47 4.236 -4.117 -4.743 1.00 0.00 C ATOM 637 CZ PHE A 47 5.045 -4.703 -5.696 1.00 0.00 C ATOM 0 H PHE A 47 4.741 -4.536 -0.095 1.00 0.00 H new ATOM 0 HA PHE A 47 7.097 -5.797 -1.373 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.034 -2.949 -1.394 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.642 -3.370 -1.948 1.00 0.00 H new ATOM 0 HD1 PHE A 47 7.907 -4.891 -3.929 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.113 -3.356 -2.753 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.001 -5.437 -6.147 1.00 0.00 H new ATOM 0 HE2 PHE A 47 3.203 -3.897 -4.971 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.646 -4.944 -6.670 1.00 0.00 H new ATOM 647 N LYS A 48 8.532 -5.392 0.586 1.00 0.00 N ATOM 648 CA LYS A 48 9.417 -5.178 1.725 1.00 0.00 C ATOM 649 C LYS A 48 10.504 -4.162 1.386 1.00 0.00 C ATOM 650 O LYS A 48 11.210 -4.303 0.388 1.00 0.00 O ATOM 651 CB LYS A 48 10.057 -6.500 2.155 1.00 0.00 C ATOM 652 CG LYS A 48 9.094 -7.442 2.857 1.00 0.00 C ATOM 653 CD LYS A 48 9.719 -8.807 3.090 1.00 0.00 C ATOM 654 CE LYS A 48 10.486 -8.852 4.403 1.00 0.00 C ATOM 655 NZ LYS A 48 11.911 -8.455 4.227 1.00 0.00 N ATOM 0 H LYS A 48 8.786 -6.186 -0.002 1.00 0.00 H new ATOM 0 HA LYS A 48 8.820 -4.785 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.465 -6.999 1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.895 -6.289 2.819 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.793 -7.011 3.812 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.190 -7.552 2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.940 -9.569 3.096 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.392 -9.046 2.266 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.010 -8.188 5.124 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.438 -9.859 4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.486 -8.881 4.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 12.252 -8.787 3.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.991 -7.419 4.274 1.00 0.00 H new ATOM 669 N VAL A 49 10.632 -3.138 2.225 1.00 0.00 N ATOM 670 CA VAL A 49 11.634 -2.100 2.016 1.00 0.00 C ATOM 671 C VAL A 49 12.224 -1.630 3.341 1.00 0.00 C ATOM 672 O VAL A 49 11.583 -1.692 4.390 1.00 0.00 O ATOM 673 CB VAL A 49 11.041 -0.889 1.272 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.627 -1.278 -0.139 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.861 -0.316 2.043 1.00 0.00 C ATOM 0 H VAL A 49 10.054 -3.006 3.055 1.00 0.00 H new ATOM 0 HA VAL A 49 12.423 -2.540 1.407 1.00 0.00 H new ATOM 0 HB VAL A 49 11.808 -0.118 1.200 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.210 -0.409 -0.649 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.498 -1.637 -0.688 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.876 -2.067 -0.093 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.454 0.539 1.503 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.090 -1.079 2.148 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.192 0.003 3.031 1.00 0.00 H new ATOM 685 N PRO A 50 13.475 -1.148 3.294 1.00 0.00 N ATOM 686 CA PRO A 50 14.178 -0.657 4.483 1.00 0.00 C ATOM 687 C PRO A 50 13.590 0.649 5.006 1.00 0.00 C ATOM 688 O PRO A 50 13.392 1.600 4.250 1.00 0.00 O ATOM 689 CB PRO A 50 15.608 -0.437 3.982 1.00 0.00 C ATOM 690 CG PRO A 50 15.466 -0.206 2.518 1.00 0.00 C ATOM 691 CD PRO A 50 14.298 -1.046 2.078 1.00 0.00 C ATOM 0 HA PRO A 50 14.106 -1.355 5.317 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.073 0.417 4.474 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.237 -1.304 4.187 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.291 0.848 2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.374 -0.492 1.988 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.751 -0.577 1.260 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.618 -2.027 1.726 1.00 0.00 H new ATOM 699 N LYS A 51 13.313 0.688 6.305 1.00 0.00 N ATOM 700 CA LYS A 51 12.749 1.878 6.932 1.00 0.00 C ATOM 701 C LYS A 51 13.848 2.864 7.316 1.00 0.00 C ATOM 702 O LYS A 51 13.697 4.073 7.146 1.00 0.00 O ATOM 703 CB LYS A 51 11.940 1.492 8.171 1.00 0.00 C ATOM 704 CG LYS A 51 12.772 0.844 9.264 1.00 0.00 C ATOM 705 CD LYS A 51 11.903 0.076 10.246 1.00 0.00 C ATOM 706 CE LYS A 51 10.917 0.994 10.953 1.00 0.00 C ATOM 707 NZ LYS A 51 9.627 0.306 11.239 1.00 0.00 N ATOM 0 H LYS A 51 13.470 -0.091 6.944 1.00 0.00 H new ATOM 0 HA LYS A 51 12.089 2.360 6.210 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.459 2.384 8.573 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.145 0.807 7.877 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.500 0.168 8.816 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.334 1.611 9.797 1.00 0.00 H new ATOM 0 HD2 LYS A 51 11.359 -0.706 9.717 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.535 -0.418 10.984 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.355 1.348 11.886 1.00 0.00 H new ATOM 0 HE3 LYS A 51 10.731 1.872 10.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.881 0.701 10.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 9.726 -0.711 11.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.372 0.447 12.237 1.00 0.00 H new ATOM 896 N THR A 65 12.773 -4.112 8.287 1.00 0.00 N ATOM 897 CA THR A 65 12.053 -4.277 7.031 1.00 0.00 C ATOM 898 C THR A 65 10.566 -3.992 7.208 1.00 0.00 C ATOM 899 O THR A 65 9.905 -4.593 8.055 1.00 0.00 O ATOM 900 CB THR A 65 12.227 -5.699 6.465 1.00 0.00 C ATOM 901 OG1 THR A 65 11.799 -6.666 7.430 1.00 0.00 O ATOM 902 CG2 THR A 65 13.678 -5.957 6.089 1.00 0.00 C ATOM 0 HA THR A 65 12.477 -3.560 6.328 1.00 0.00 H new ATOM 0 HB THR A 65 11.615 -5.787 5.568 1.00 0.00 H new ATOM 0 HG1 THR A 65 11.102 -6.276 7.997 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.777 -6.967 5.692 1.00 0.00 H new ATOM 0 HG22 THR A 65 13.991 -5.237 5.333 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.307 -5.852 6.973 1.00 0.00 H new ATOM 910 N VAL A 66 10.044 -3.071 6.404 1.00 0.00 N ATOM 911 CA VAL A 66 8.634 -2.707 6.471 1.00 0.00 C ATOM 912 C VAL A 66 7.936 -2.964 5.140 1.00 0.00 C ATOM 913 O VAL A 66 8.585 -3.097 4.102 1.00 0.00 O ATOM 914 CB VAL A 66 8.454 -1.226 6.855 1.00 0.00 C ATOM 915 CG1 VAL A 66 8.930 -0.982 8.278 1.00 0.00 C ATOM 916 CG2 VAL A 66 9.194 -0.328 5.875 1.00 0.00 C ATOM 0 H VAL A 66 10.577 -2.563 5.698 1.00 0.00 H new ATOM 0 HA VAL A 66 8.182 -3.332 7.241 1.00 0.00 H new ATOM 0 HB VAL A 66 7.393 -0.982 6.806 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.795 0.069 8.532 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.351 -1.598 8.966 1.00 0.00 H new ATOM 0 HG13 VAL A 66 9.985 -1.242 8.358 1.00 0.00 H new ATOM 0 HG21 VAL A 66 9.056 0.715 6.161 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.256 -0.571 5.890 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.800 -0.483 4.871 1.00 0.00 H new ATOM 926 N PHE A 67 6.610 -3.033 5.177 1.00 0.00 N ATOM 927 CA PHE A 67 5.822 -3.275 3.974 1.00 0.00 C ATOM 928 C PHE A 67 5.271 -1.967 3.413 1.00 0.00 C ATOM 929 O PHE A 67 4.747 -1.133 4.151 1.00 0.00 O ATOM 930 CB PHE A 67 4.673 -4.238 4.276 1.00 0.00 C ATOM 931 CG PHE A 67 5.044 -5.684 4.113 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.530 -6.156 2.905 1.00 0.00 C ATOM 933 CD2 PHE A 67 4.906 -6.571 5.168 1.00 0.00 C ATOM 934 CE1 PHE A 67 5.872 -7.487 2.752 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.246 -7.903 5.022 1.00 0.00 C ATOM 936 CZ PHE A 67 5.731 -8.361 3.812 1.00 0.00 C ATOM 0 H PHE A 67 6.058 -2.925 6.028 1.00 0.00 H new ATOM 0 HA PHE A 67 6.475 -3.724 3.226 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.330 -4.072 5.297 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.835 -4.010 3.617 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.643 -5.477 2.073 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.528 -6.218 6.116 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.249 -7.843 1.805 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.133 -8.584 5.852 1.00 0.00 H new ATOM 0 HZ PHE A 67 5.999 -9.401 3.695 1.00 0.00 H new ATOM 946 N VAL A 68 5.395 -1.795 2.100 1.00 0.00 N ATOM 947 CA VAL A 68 4.910 -0.590 1.438 1.00 0.00 C ATOM 948 C VAL A 68 4.035 -0.936 0.239 1.00 0.00 C ATOM 949 O VAL A 68 3.947 -2.096 -0.165 1.00 0.00 O ATOM 950 CB VAL A 68 6.075 0.302 0.970 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.986 0.647 2.138 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.856 -0.383 -0.142 1.00 0.00 C ATOM 0 H VAL A 68 5.827 -2.475 1.474 1.00 0.00 H new ATOM 0 HA VAL A 68 4.317 -0.044 2.171 1.00 0.00 H new ATOM 0 HB VAL A 68 5.663 1.231 0.575 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.803 1.278 1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.416 1.180 2.899 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.392 -0.270 2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.676 0.261 -0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.258 -1.328 0.224 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.194 -0.574 -0.987 1.00 0.00 H new ATOM 962 N CYS A 69 3.390 0.078 -0.329 1.00 0.00 N ATOM 963 CA CYS A 69 2.522 -0.118 -1.483 1.00 0.00 C ATOM 964 C CYS A 69 3.303 0.044 -2.785 1.00 0.00 C ATOM 965 O CYS A 69 4.235 0.844 -2.866 1.00 0.00 O ATOM 966 CB CYS A 69 1.359 0.875 -1.447 1.00 0.00 C ATOM 967 SG CYS A 69 1.834 2.592 -1.828 1.00 0.00 S ATOM 0 H CYS A 69 3.453 1.044 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 69 2.126 -1.133 -1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.599 0.553 -2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.902 0.847 -0.458 1.00 0.00 H new ATOM 0 HG CYS A 69 0.861 3.393 -1.508 1.00 0.00 H new ATOM 972 N ALA A 70 2.914 -0.720 -3.800 1.00 0.00 N ATOM 973 CA ALA A 70 3.575 -0.660 -5.098 1.00 0.00 C ATOM 974 C ALA A 70 3.942 0.775 -5.461 1.00 0.00 C ATOM 975 O ALA A 70 5.116 1.100 -5.638 1.00 0.00 O ATOM 976 CB ALA A 70 2.686 -1.268 -6.172 1.00 0.00 C ATOM 0 H ALA A 70 2.145 -1.388 -3.749 1.00 0.00 H new ATOM 0 HA ALA A 70 4.497 -1.238 -5.036 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.192 -1.216 -7.136 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.479 -2.310 -5.926 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.748 -0.714 -6.225 1.00 0.00 H new ATOM 982 N SER A 71 2.930 1.629 -5.572 1.00 0.00 N ATOM 983 CA SER A 71 3.146 3.029 -5.919 1.00 0.00 C ATOM 984 C SER A 71 4.384 3.578 -5.218 1.00 0.00 C ATOM 985 O SER A 71 5.111 4.404 -5.771 1.00 0.00 O ATOM 986 CB SER A 71 1.921 3.865 -5.543 1.00 0.00 C ATOM 987 OG SER A 71 0.773 3.435 -6.254 1.00 0.00 O ATOM 0 H SER A 71 1.953 1.376 -5.427 1.00 0.00 H new ATOM 0 HA SER A 71 3.302 3.090 -6.996 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.739 3.788 -4.471 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.114 4.916 -5.759 1.00 0.00 H new ATOM 0 HG SER A 71 0.003 3.984 -5.995 1.00 0.00 H new ATOM 993 N CYS A 72 4.619 3.113 -3.995 1.00 0.00 N ATOM 994 CA CYS A 72 5.769 3.556 -3.216 1.00 0.00 C ATOM 995 C CYS A 72 7.000 2.712 -3.534 1.00 0.00 C ATOM 996 O CYS A 72 8.021 3.231 -3.983 1.00 0.00 O ATOM 997 CB CYS A 72 5.457 3.479 -1.720 1.00 0.00 C ATOM 998 SG CYS A 72 4.181 4.655 -1.165 1.00 0.00 S ATOM 0 H CYS A 72 4.028 2.429 -3.522 1.00 0.00 H new ATOM 0 HA CYS A 72 5.981 4.591 -3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.132 2.467 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.373 3.662 -1.159 1.00 0.00 H new ATOM 0 HG CYS A 72 3.006 4.117 -1.302 1.00 0.00 H new ATOM 1003 N ASN A 73 6.894 1.408 -3.299 1.00 0.00 N ATOM 1004 CA ASN A 73 7.998 0.492 -3.561 1.00 0.00 C ATOM 1005 C ASN A 73 8.696 0.841 -4.872 1.00 0.00 C ATOM 1006 O ASN A 73 9.920 0.766 -4.973 1.00 0.00 O ATOM 1007 CB ASN A 73 7.490 -0.950 -3.609 1.00 0.00 C ATOM 1008 CG ASN A 73 8.589 -1.939 -3.949 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.292 -2.430 -3.066 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.742 -2.234 -5.234 1.00 0.00 N ATOM 0 H ASN A 73 6.055 0.962 -2.928 1.00 0.00 H new ATOM 0 HA ASN A 73 8.719 0.590 -2.749 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.055 -1.212 -2.644 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.694 -1.027 -4.349 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.466 -2.892 -5.524 1.00 0.00 H new ATOM 0 HD22 ASN A 73 8.136 -1.803 -5.932 1.00 0.00 H new ATOM 1017 N GLN A 74 7.908 1.224 -5.872 1.00 0.00 N ATOM 1018 CA GLN A 74 8.450 1.584 -7.176 1.00 0.00 C ATOM 1019 C GLN A 74 9.280 2.861 -7.087 1.00 0.00 C ATOM 1020 O GLN A 74 10.336 2.973 -7.709 1.00 0.00 O ATOM 1021 CB GLN A 74 7.319 1.767 -8.190 1.00 0.00 C ATOM 1022 CG GLN A 74 6.749 0.456 -8.708 1.00 0.00 C ATOM 1023 CD GLN A 74 7.729 -0.300 -9.584 1.00 0.00 C ATOM 1024 OE1 GLN A 74 7.775 -0.100 -10.799 1.00 0.00 O ATOM 1025 NE2 GLN A 74 8.519 -1.173 -8.972 1.00 0.00 N ATOM 0 H GLN A 74 6.893 1.293 -5.803 1.00 0.00 H new ATOM 0 HA GLN A 74 9.098 0.773 -7.508 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.518 2.345 -7.728 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.689 2.351 -9.033 1.00 0.00 H new ATOM 0 HG2 GLN A 74 6.464 -0.171 -7.863 1.00 0.00 H new ATOM 0 HG3 GLN A 74 5.841 0.658 -9.276 1.00 0.00 H new ATOM 0 HE21 GLN A 74 8.447 -1.307 -7.963 1.00 0.00 H new ATOM 0 HE22 GLN A 74 9.199 -1.710 -9.510 1.00 0.00 H new ATOM 1034 N THR A 75 8.794 3.823 -6.308 1.00 0.00 N ATOM 1035 CA THR A 75 9.489 5.093 -6.138 1.00 0.00 C ATOM 1036 C THR A 75 10.741 4.924 -5.284 1.00 0.00 C ATOM 1037 O THR A 75 11.797 5.475 -5.597 1.00 0.00 O ATOM 1038 CB THR A 75 8.577 6.150 -5.488 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.410 6.352 -6.293 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.315 7.470 -5.317 1.00 0.00 C ATOM 0 H THR A 75 7.922 3.746 -5.785 1.00 0.00 H new ATOM 0 HA THR A 75 9.774 5.433 -7.134 1.00 0.00 H new ATOM 0 HB THR A 75 8.281 5.787 -4.504 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.731 5.685 -6.059 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.651 8.201 -4.856 1.00 0.00 H new ATOM 0 HG22 THR A 75 10.187 7.320 -4.680 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.637 7.836 -6.292 1.00 0.00 H new ATOM 1048 N LEU A 76 10.617 4.159 -4.206 1.00 0.00 N ATOM 1049 CA LEU A 76 11.740 3.917 -3.306 1.00 0.00 C ATOM 1050 C LEU A 76 12.883 3.220 -4.037 1.00 0.00 C ATOM 1051 O LEU A 76 14.035 3.646 -3.959 1.00 0.00 O ATOM 1052 CB LEU A 76 11.290 3.071 -2.114 1.00 0.00 C ATOM 1053 CG LEU A 76 10.167 3.659 -1.259 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.606 2.605 -0.317 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.668 4.864 -0.476 1.00 0.00 C ATOM 0 H LEU A 76 9.750 3.695 -3.933 1.00 0.00 H new ATOM 0 HA LEU A 76 12.099 4.881 -2.945 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.965 2.099 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.154 2.895 -1.473 1.00 0.00 H new ATOM 0 HG LEU A 76 9.366 3.988 -1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.808 3.042 0.284 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.209 1.772 -0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.398 2.245 0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.855 5.270 0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.487 4.559 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 76 11.021 5.627 -1.169 1.00 0.00 H new